1-[3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-oxopropyl]piperidine-4-carboxamide

• ChemBase ID: 556633
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCN2CCC(C(=O)N)CC2)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-26-18-3-2-15-6-12-23(13-7-17(15)14-18)19(24)8-11-22-9-4-16(5-10-22)20(21)25/h2-3,14,16H,4-13H2,1H3,(H2,21,25)
• InChIKey: JXGQNPZXZBPQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-3-oxopropyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]piperidine-4-carboxamide
• Synonyms: 1-[3-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-3-oxopropyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.099123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5502841
• LogD (pH = 7.4): -1.0176605
• Log P: 0.7070946
• Molar Refractivity: 101.7322 cm^3
• Polarizability: 39.271355 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.08